5-cyclohexyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34635
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: C1CCCC(C1)c1oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C8H13N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H2,9,11)
• InChIKey: KPJOXDBKXBMZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclohexyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Cyclohexyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 98427-18-0
• MDL Number: MFCD09041927
• PubChem SID: 160997942
• PubChem CID: 16768333

CALCULATED PROPERTIES

• Acid pKa: 12.863552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0465755
• LogD (pH = 7.4): 1.0465751
• Log P: 1.0465765
• Molar Refractivity: 46.8002 cm^3
• Polarizability: 16.855654 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Partition Coefficient: 2.239
• Hydrophobicity(logP): 0.7

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%